24020
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
    1.0344   -0.3617   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.8086   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.6915   -0.1117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4550   -0.6820   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.9335    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.8122   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.8328   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.0226   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -1.3468    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.4722   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -0.8179   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -1.5125   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    1.7740    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    1.1783    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    0.0564    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.8626    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.7695   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -0.0108   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -1.9421   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.3907   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -1.9080    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.4458    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.9671    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24020

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
64
60
31
2
16
8
59
53
11
46
4
62
70
50
35
40
52
51
56
25
65
44
45
55
27
15
69
20
13
22
17
41
57
26
66
6
28
12
33
24
18
39
23
43
37
36
42
54
3
68
48
10
7
14
21
29
67
9
58
30
49
63
1
47
34
32
61
19
38

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00005DD40000003C

>  <PUBCHEM_MMFF94_ENERGY>
21.2734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16988555823336219891
137420 1 16092549486808968404
14128692 85 18410852178852522455
18185500 45 18262518070150581914
20653091 64 18410858780143234433
23552333 60 18341615970464208017
23552423 10 18334577988071492893
23552449 11 18335969948074814511
24536 1 17775008933836637573
29004967 10 18041844059542416461
5084963 1 17059794225192218263

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.15
1.59
1.13
1.23
0.34
-0.39
-1.48
0.05
-0.4
-0.14
-0.07
-0.02
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.273

>  <PUBCHEM_SHAPE_VOLUME>
110.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
